@Comment { \documentclass{article} \usepackage{url} \begin{document} This Simulator Model originally published in \cite{OpenKIM-SM:834012669168:000a} is archived in \cite{OpenKIM-SM:834012669168:000, tadmor:elliott:2011, elliott:tadmor:2011}. \bibliographystyle{vancouver} \bibliography{kimcite-SM_834012669168_000.bib} \end{document} } @Misc{OpenKIM-SM:834012669168:000, author = {Xiaowang Zhou and Donald K. Ward and Michael E. Foster}, title = {{LAMMPS} {BOP} potential for the {A}l-{C}u-{H} system developed by {Z}hou, {W}ard and {F}oster (2018) v000}, doi = {10.25950/e23e8466}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/e23e8466}}, keywords = {OpenKIM, Simulator Model, SM_834012669168_000}, publisher = {OpenKIM}, year = 2022, } @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = {2011}, volume = {63}, number = {7}, pages = {17}, doi = {10.1007/s11837-011-0102-6}, } @Misc{elliott:tadmor:2011, author = {Ryan S. Elliott and Ellad B. Tadmor}, title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, howpublished = {\url{https://openkim.org/kim-api}}, publisher = {OpenKIM}, year = 2011, doi = {10.25950/ff8f563a}, } @Article{OpenKIM-SM:834012669168:000a, abstract = {Al-Based Al–Cu alloys have a very high strength to density ratio{,} and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement{,} and as a result{,} are being explored for hydrogen related applications. To enable fundamental studies of mechanical behavior of Al–Cu alloys under hydrogen environments{,} we have developed an Al–Cu–H bond-order potential according to the formalism implemented in the molecular dynamics code LAMMPS. Our potential not only fits well to properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters{,} bulk lattices{,} defects{,} and surfaces{,} but also passes stringent molecular dynamics simulation tests that sample chaotic configurations. Careful studies verified that this Al–Cu–H potential predicts structural property trends close to experimental results and quantum-mechanical calculations; in addition{,} it properly captures Al–Cu{,} Al–H{,} and Cu–H phase diagrams and enables simulations of H2 dissociation{,} chemisorption{,} and absorption on Al–Cu surfaces.}, author = {Zhou, X. W. and Ward, D. K. and Foster, M. E.}, doi = {10.1039/C8NJ00513C}, issue = {7}, journal = {New J. Chem.}, pages = {5215-5228}, publisher = {The Royal Society of Chemistry}, title = {A bond-order potential for the {Al–Cu–H} ternary system}, url = {http://dx.doi.org/10.1039/C8NJ00513C}, volume = {42}, year = {2018}, }